Virtual Winter School on Computational Chemistry - Recordings Edition 2021

Virtual Winter School on Computational Chemistry

Program 2021

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Speaker	Session	Abstract	Meet
Dr Mercedes Alonso VU Brussels Belgium	A bottom-up approach towards the design of molecular electronic devices	Abstract	Please log in
Professor Ivan Rivalta University of Bologna Italy	Simulating Two-Dimensional Electronic Spectra	Abstract	Please log in
Dr Stephan Irle Oak Ridge National Laboratory USA	Density-Functional Tight-Binding for the Predictive Simulation of Complex Systems	Abstract	Please log in
Professor Sharon Hammes-Schiffer Yale University USA	Integrating Electronic and Nuclear Quantum Effects via the Nuclear-Electronic Orbital Method	Abstract	Please log in
Professor Mark Tuckermann NYU USA	Machine learning as a tool for analyzing and creating novel enhanced conformational sampling strategies	Abstract	Please log in
Dr Natalie Fey University of Bristol UK	Prediction in organometallic catalysis – a challenge for computational chemistry	Abstract	Please log in
Professor Irene Burghardt Goethe-Universität Frankfurt Germany	Quantum dynamical approaches to coherent carrier and exciton dynamics in functional organic materials	Abstract	Please log in
Dr Jeff Seeman University of Richmond USA	The Mutation of the "Nobel Prize in Chemistry" into the "Nobel Prize in Chemistry or Life Sciences": Several Decades of Transparent and Opaque Evidence of Change within the Nobel Prize Program	Abstract	Please log in
Professor Jeff Kovac University of Tennessee Knoxville USA	Writing (and Drawing) as Thinking	Abstract	Please log in
Professor Heather Kulik MIT USA	Putting density functional theory to the test in machine-learning accelerated discovery for transition metal chemistry	Abstract	Please log in
Professor Julian Gale Curtin University Australia	Simulation of association in water: From ion pairing to crystal growth	Abstract	Please log in
Dr. Ákos Tarcsay Chemaxon Hungary	Computational tools for drug discovery	Abstract	Please log in
Professor Vera Krewald TU Darmstadt Germany	Methods for the prediction and analysis of electronic structures for magnetically coupled transition metal complexes	Abstract	Please log in
Professor William Jorgensen Yale University United States	Free-energy calculations from theory to drug discovery	Abstract	Please log in
Professor Martin Head-Gordon UC Berkley USA	Understanding intermolecular interactions and chemical bonding via energy decomposition analysis	Abstract	Please log in
Quantum Espresso	Quantum ESPRESSO Workshop	Abstract	Please log in
ORCA Max-Planck-Institut für Kohlenforschung Germany	ORCA Workshop	Abstract	Please log in

Marc Dechèvre

Published: 15 January 2021